(1S,3R)-3-amino-N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 538275
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1c([nH]nn1)Oc1ccc(NC(=O)[C@@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C13H16N6O2/c14-9-2-1-8(7-9)12(20)15-10-3-5-11(6-4-10)21-13-16-18-19-17-13/h3-6,8-9H,1-2,7,14H2,(H,15,20)(H,16,17,18,19)/t8-,9+/m0/s1
• InChIKey: SCLWUQMKTYMKAO-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[4-(1H-tetrazol-5-yloxy)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 1.655828
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7183057
• LogD (pH = 7.4): -0.71833646
• Log P: -0.718267
• 摩尔折射率: 78.8239 cm^3
• 极化性: 28.823391 Å^3
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.61
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 4